[2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid

C34H46N2O8 — CID 172984668

IUPAC[2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid
SMILESCCCCc1oc2ccc(/C=N/OC)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.O=C(O)C(=O)O
InChIInChI=1S/C32H44N2O4.C2H2O4/c1-5-8-12-30-31(28-23-25(24-33-36-4)13-18-29(28)38-30)32(35)26-14-16-27(17-15-26)37-22-11-21-34(19-9-6-2)20-10-7-3;3-1(4)2(5)6/h13-18,23-24H,5-12,19-22H2,1-4H3;(H,3,4)(H,5,6)/b33-24+;
InChIKeyUKTDCKOUPHPJRO-IFOLKCQPSA-N
MW610.75 g/mol
LogP6.81
Rot. Bonds18

About [2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid

[2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid (PubChem CID 172984668) has the molecular formula C34H46N2O8 and a molecular weight of 610.75 g/mol. Its IUPAC name is [2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid.

Molecular Properties

Compound Name[2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid
PubChem CID172984668
Molecular FormulaC34H46N2O8
Molecular Weight610.75 g/mol
Exact Mass610.33
IUPAC Name[2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid
SMILESCCCCc1oc2ccc(/C=N/OC)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.O=C(O)C(=O)O
InChIInChI=1S/C32H44N2O4.C2H2O4/c1-5-8-12-30-31(28-23-25(24-33-36-4)13-18-29(28)38-30)32(35)26-14-16-27(17-15-26)37-22-11-21-34(19-9-6-2)20-10-7-3;3-1(4)2(5)6/h13-18,23-24H,5-12,19-22H2,1-4H3;(H,3,4)(H,5,6)/b33-24+;
InChIKeyUKTDCKOUPHPJRO-IFOLKCQPSA-N
XLogP6.81
TPSA138.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.75
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide
CID 10207559
(4-butoxyphenyl)-(2-butyl-5-methyl-1-benzofuran-3-yl)methanone
CID 71263713
2-[[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carbonyl]amino]benzoic acid
CID 69360950
N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate
CID 56941412
[2-butyl-5-(propan-2-ylsulfamoylamino)-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone
CID 164609678
1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea
CID 164623650
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3,3-dideuterio-3-(dibutylamino)propoxy]phenyl]methanone
CID 72735129
methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate
CID 141302889
(5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone
CID 56926412
oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate
CID 22319716
N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-1-benzofuran-5-yl]methanesulfonamide
CID 131674223
3-[4-[3-(dibutylamino)propyl]benzoyl]-2-(4-hydroxybutyl)-1-benzofuran-5-carbaldehyde
CID 142116446

Frequently Asked Questions

What is the IUPAC name of [2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid?
The IUPAC name of [2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid (CID 172984668) is [2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid.
What is the SMILES notation for [2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid?
The canonical SMILES for [2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid is CCCCc1oc2ccc(/C=N/OC)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.O=C(O)C(=O)O.
What is the InChIKey of [2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid?
The InChIKey is UKTDCKOUPHPJRO-IFOLKCQPSA-N. The full InChI is InChI=1S/C32H44N2O4.C2H2O4/c1-5-8-12-30-31(28-23-25(24-33-36-4)13-18-29(28)38-30)32(35)26-14-16-27(17-15-26)37-22-11-21-34(19-9-6-2)20-10-7-3;3-1(4)2(5)6/h13-18,23-24H,5-12,19-22H2,1-4H3;(H,3,4)(H,5,6)/b33-24+;.
What are the key properties of [2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid?
[2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid has a molecular weight of 610.75 g/mol, XLogP of 6.81, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid is sourced from PubChem (CID 172984668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).